N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methoxypropanamide

• ChemBase编号: 698740
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCOC)cc2)c1ccc(cc1)F
• Canonical SMILES: COCCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-13-17-11-14(12-22-19(24)9-10-25-2)3-8-18(17)23-20(13)15-4-6-16(21)7-5-15/h3-8,11,23H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: NDGSGNWDHVMQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methoxypropanamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methoxypropanamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.519648
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3028638
• LogD (pH = 7.4): 3.3028638
• Log P: 3.3028638
• 摩尔折射率: 96.4858 cm^3
• 极化性: 38.99706 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.07
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5